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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004594.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9004594
loop_
_publ_author_name
'Cooper, M. A.'
'Hawthorne, F. C.'
_publ_section_title
;
 Highly undersaturated anions in the crystal structure of andyrobertsite -
 calcio-andyrobertsite, a doubly acid arsenate of the form
 K(Cd,Ca)[Cu5(AsO4)4{As(OH)2O2}](H2O)2
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              817
_journal_page_last               830
_journal_paper_doi               10.2113/gscanmin.38.4.817
_journal_volume                  38
_journal_year                    2000
_chemical_formula_sum            'As5 Ca0.428 Cd0.426 Cu5 H6 K Mn0.146 O22'
_chemical_name_mineral           Andyrobertsite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.686
_cell_angle_gamma                90
_cell_length_a                   9.8102
_cell_length_b                   10.0424
_cell_length_c                   9.9788
_cell_volume                     962.714
_exptl_crystal_density_diffrn    4.010
_cod_original_formula_sum        'As5 Cu5 (Ca.428 Cd.426 Mn.146) K O22 H6'
_cod_database_code               9004594
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
As1 0.00800 0.00630 0.00640 -0.00100 0.00200 -0.00100
As2 0.01000 0.00680 0.00680 -0.00090 0.00320 0.00050
As3 0.00690 0.02440 0.01920 0.00000 0.00390 0.00000
Cu1 0.01140 0.01180 0.00650 -0.00290 0.00320 -0.00070
Cu2 0.01270 0.00540 0.01440 0.00000 0.00710 0.00000
Cu3 0.01130 0.00600 0.01110 0.00000 -0.00070 0.00000
Cu4 0.01240 0.00670 0.00750 0.00000 0.00330 0.00000
Ca 0.01020 0.01110 0.01340 0.00000 0.00390 0.00000
Cd 0.01020 0.01110 0.01340 0.00000 0.00390 0.00000
Mn 0.01020 0.01110 0.01340 0.00000 0.00390 0.00000
K 0.02250 0.02520 0.02370 0.00000 0.01060 0.00000
O1 0.02170 0.01560 0.00930 -0.01010 0.00550 -0.00200
O2 0.01740 0.00580 0.01350 0.00010 -0.00130 0.00200
O3 0.00960 0.01380 0.01360 -0.00100 0.00050 -0.00690
O4 0.00980 0.01130 0.01090 0.00270 0.00440 0.00220
O5 0.01530 0.00620 0.01570 -0.00130 0.00780 -0.00170
O6 0.01140 0.01070 0.00920 0.00190 0.00230 -0.00110
O7 0.01260 0.01410 0.01400 -0.00190 0.00350 0.00430
O8 0.02050 0.02300 0.00680 -0.01000 0.00470 -0.00060
O9 0.00730 0.02400 0.03000 0.00000 0.00250 0.00000
O10 0.01290 0.03820 0.01910 0.00000 0.00350 0.00000
Oh 0.02520 0.06270 0.04380 -0.02520 0.01820 -0.02770
OW 0.01610 0.01580 0.02750 0.00150 0.00180 -0.00030
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
As1 0.18027 0.04168 0.07665 1.00000 0.00680
As2 0.18285 0.04072 0.48913 1.00000 0.00770
As3 0.63179 0.25000 0.19752 1.00000 0.01660
Cu1 0.92130 0.02668 0.23738 1.00000 0.00970
Cu2 0.92830 0.25000 0.47111 1.00000 0.01020
Cu3 0.92803 0.25000 0.01065 1.00000 0.00990
Cu4 0.33062 0.25000 0.31118 1.00000 0.00870
Ca 0.71729 0.25000 0.69496 0.42800 0.01140
Cd 0.71729 0.25000 0.69496 0.42600 0.01140
Mn 0.71729 0.25000 0.69496 0.14600 0.01140
K 0.35620 0.25000 0.82810 1.00000 0.02300
O1 0.17560 0.07790 0.91340 1.00000 0.01520
O2 0.82120 0.12280 0.88470 1.00000 0.01280
O3 0.32420 0.10820 0.17240 1.00000 0.01260
O4 0.03580 0.11070 0.12040 1.00000 0.01030
O5 0.82970 0.12070 0.56180 1.00000 0.01180
O6 0.03420 0.11200 0.40080 1.00000 0.01040
O7 0.32320 0.11010 0.44710 1.00000 0.01340
O8 0.19340 0.06300 0.65620 1.00000 0.01650
O9 0.80500 0.25000 0.21780 1.00000 0.02060
O10 0.56530 0.25000 0.33630 1.00000 0.02340
O-h 0.57330 0.11540 0.09360 1.00000 0.04230
OW 0.53260 0.10780 0.67440 1.00000 0.02020
H1 0.46500 0.11100 0.58700 1.00000 0.02000
H2 0.59400 0.03400 0.66200 1.00000 0.02000
H3 0.47900 0.09700 0.10600 1.00000 0.02000